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SrNbFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011036652 · Space group: P1 (#1)

Basic Information

Formula
SrNbFe(P2O7)2
Alex-ID
agm011036652
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
313.40
ų
Cell a
5.2442
Å
Cell b
7.2482
Å
Cell c
8.7373
Å
α angle
90.59
°
β angle
93.10
°
γ angle
109.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNbFe(P2O7)2
Sr
1.00 · 4.8%
Nb
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-2.7623
eV/atom
Corrected total energy
-169.2842
eV
Raw total energy
-156.7191
eV

Electronic Structure

Indirect band gap
0.0769
eV
Direct band gap
0.0974
eV
DOS at Fermi level
4.1676
Total magnetisation
5.0009
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

SrFeP2O7 Fe(PO3)2 Nb2(PO4)3 Sr(PO3)2 FeP2

Computed at

2024-04-23 05:37:03.777828

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011036652).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011036652
data_agm011036652
_cell_length_a     5.24419
_cell_length_b     7.24823
_cell_length_c     8.73727
_cell_angle_alpha  90.59289
_cell_angle_beta   93.09575
_cell_angle_gamma  109.01008
_cell_volume       313.40474
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.75540 0.18335 0.89375 1.00000
  Nb1 Nb 0.49678 0.27268 0.49191 1.00000
  Fe1 Fe 0.43987 0.68689 0.04159 1.00000
  P1 P 0.86201 0.49794 0.19693 1.00000
  P2 P 0.17619 0.91317 0.76296 1.00000
  P3 P 0.87410 0.09054 0.27676 1.00000
  P4 P 0.13032 0.50822 0.68434 1.00000
  O1 O 0.16036 0.12955 0.34721 1.00000
  O2 O 0.36033 0.08991 0.67703 1.00000
  O3 O 0.67304 0.50462 0.05766 1.00000
  O4 O 0.72291 0.48415 0.34926 1.00000
  O5 O 0.82958 0.38349 0.65237 1.00000
  O6 O 0.68320 0.09588 0.40448 1.00000
  O7 O 0.88996 0.27831 0.17020 1.00000
  O8 O 0.15526 0.72838 0.65068 1.00000
  O9 O 0.33916 0.89722 0.91106 1.00000
  O10 O 0.14571 0.63899 0.19814 1.00000
  O11 O 0.20652 0.47967 0.85083 1.00000
  O12 O 0.30734 0.45591 0.56794 1.00000
  O13 O 0.76620 0.92186 0.16349 1.00000
  O14 O 0.90095 0.92608 0.78463 1.00000
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